REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2h1g_1_B DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWAEPAKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.609 174.600 0.015 0.000 1.055 40 S CA 0.000 58.210 58.200 0.017 0.000 1.107 40 S CB 0.000 63.215 63.200 0.024 0.000 0.593 41 D N 2.911 123.309 120.400 -0.003 0.000 2.525 41 D HA 0.331 4.962 4.640 -0.015 0.000 0.235 41 D C 0.397 176.680 176.300 -0.028 0.000 1.137 41 D CA 0.631 54.624 54.000 -0.011 0.000 0.868 41 D CB 0.991 41.779 40.800 -0.021 0.000 1.180 41 D HN 0.657 nan 8.370 nan 0.000 0.465 42 A N 4.180 126.996 122.820 -0.007 0.000 2.276 42 A HA 0.459 4.770 4.320 -0.015 0.000 0.300 42 A C -2.167 175.391 177.584 -0.043 0.000 1.235 42 A CA -1.302 50.738 52.037 0.004 0.000 0.867 42 A CB 0.320 19.384 19.000 0.105 0.000 1.137 42 A HN 0.301 nan 8.150 nan 0.000 0.527 43 P HA 0.018 nan 4.420 nan 0.000 0.262 43 P C -0.120 177.237 177.300 0.095 0.000 1.199 43 P CA -0.056 62.944 63.100 -0.168 0.000 0.763 43 P CB 0.373 31.791 31.700 -0.469 0.000 0.790 44 N N 2.860 121.584 118.700 0.040 0.000 2.482 44 N HA 0.337 5.068 4.740 -0.015 0.000 0.260 44 N C -0.680 174.903 175.510 0.122 0.000 1.236 44 N CA 0.201 53.244 53.050 -0.013 0.000 0.938 44 N CB 0.154 38.618 38.487 -0.039 0.000 1.128 44 N HN 0.275 nan 8.380 nan 0.000 0.448 45 F N -1.394 118.602 119.950 0.077 0.000 2.703 45 F HA 0.526 5.044 4.527 -0.015 0.000 0.308 45 F C -1.743 174.089 175.800 0.052 0.000 1.126 45 F CA -1.148 56.897 58.000 0.075 0.000 0.959 45 F CB 0.520 39.592 39.000 0.119 0.000 1.297 45 F HN 0.014 nan 8.300 nan 0.000 0.441 46 V N 3.434 123.546 119.914 0.330 0.000 2.443 46 V HA 0.700 4.811 4.120 -0.015 0.000 0.293 46 V C -0.523 175.713 176.094 0.237 0.000 1.021 46 V CA -0.538 61.896 62.300 0.224 0.000 0.848 46 V CB 1.330 33.219 31.823 0.109 0.000 0.998 46 V HN 0.836 nan 8.190 nan 0.000 0.424 47 L N 2.820 124.188 121.223 0.242 0.000 2.327 47 L HA 0.655 4.986 4.340 -0.015 0.000 0.258 47 L C -0.350 176.592 176.870 0.119 0.000 1.024 47 L CA -0.877 54.054 54.840 0.152 0.000 0.825 47 L CB 2.914 45.053 42.059 0.133 0.000 1.386 47 L HN 0.514 nan 8.230 nan 0.000 0.417 48 E N 0.590 120.841 120.200 0.084 0.000 2.283 48 E HA 0.162 4.503 4.350 -0.015 0.000 0.278 48 E C -1.001 175.650 176.600 0.084 0.000 1.027 48 E CA -0.580 55.865 56.400 0.075 0.000 0.843 48 E CB 1.141 30.874 29.700 0.056 0.000 1.062 48 E HN 0.480 nan 8.360 nan 0.000 0.401 49 D N 0.455 120.910 120.400 0.091 0.000 2.356 49 D HA -0.071 4.560 4.640 -0.015 0.000 0.258 49 D C 0.693 177.056 176.300 0.104 0.000 1.279 49 D CA -0.309 53.753 54.000 0.104 0.000 1.016 49 D CB -0.003 40.858 40.800 0.102 0.000 1.107 49 D HN 0.378 nan 8.370 nan 0.000 0.544 50 T N -3.124 111.511 114.554 0.134 0.000 3.434 50 T HA 0.116 4.458 4.350 -0.015 0.000 0.249 50 T C -0.069 174.740 174.700 0.182 0.000 1.050 50 T CA -0.604 61.602 62.100 0.176 0.000 0.952 50 T CB -1.058 67.990 68.868 0.299 0.000 1.046 50 T HN 0.449 nan 8.240 nan 0.000 0.590 51 N N 0.705 119.475 118.700 0.117 0.000 2.588 51 N HA 0.259 4.990 4.740 -0.015 0.000 0.298 51 N C 1.052 176.600 175.510 0.062 0.000 1.718 51 N CA -0.115 52.991 53.050 0.093 0.000 0.888 51 N CB 0.746 39.288 38.487 0.091 0.000 1.389 51 N HN 0.470 nan 8.380 nan 0.000 0.491 52 G N 1.526 110.358 108.800 0.054 0.000 2.244 52 G HA2 -0.352 3.599 3.960 -0.015 0.000 0.274 52 G HA3 -0.352 3.599 3.960 -0.015 0.000 0.274 52 G C 0.148 175.076 174.900 0.046 0.000 1.002 52 G CA 0.703 45.828 45.100 0.042 0.000 0.740 52 G HN 0.465 nan 8.290 nan 0.000 0.516 53 K N 0.523 120.956 120.400 0.055 0.000 2.248 53 K HA 0.370 4.681 4.320 -0.015 0.000 0.281 53 K C 0.511 177.146 176.600 0.058 0.000 1.054 53 K CA -0.805 55.514 56.287 0.053 0.000 0.903 53 K CB 0.393 32.925 32.500 0.054 0.000 1.077 53 K HN 0.267 nan 8.250 nan 0.000 0.474 54 R N 4.504 125.034 120.500 0.051 0.000 2.316 54 R HA 0.248 4.579 4.340 -0.015 0.000 0.314 54 R C -0.150 176.183 176.300 0.056 0.000 1.069 54 R CA 0.058 56.191 56.100 0.056 0.000 0.959 54 R CB 0.451 30.779 30.300 0.047 0.000 0.987 54 R HN 0.516 nan 8.270 nan 0.000 0.446 55 I N 2.556 123.170 120.570 0.073 0.000 2.389 55 I HA 0.233 4.394 4.170 -0.015 0.000 0.288 55 I C -0.115 176.023 176.117 0.035 0.000 0.999 55 I CA -0.529 60.807 61.300 0.061 0.000 1.129 55 I CB 1.860 39.915 38.000 0.091 0.000 1.288 55 I HN 0.571 nan 8.210 nan 0.000 0.444 56 E N 4.970 125.151 120.200 -0.031 0.000 2.171 56 E HA 0.193 4.534 4.350 -0.015 0.000 0.271 56 E C 0.183 176.655 176.600 -0.213 0.000 0.916 56 E CA -0.676 55.657 56.400 -0.113 0.000 0.774 56 E CB 2.128 31.791 29.700 -0.061 0.000 1.128 56 E HN 0.571 nan 8.360 nan 0.000 0.403 57 L N 4.209 125.163 121.223 -0.447 0.000 2.083 57 L HA -0.153 4.178 4.340 -0.015 0.000 0.209 57 L C 2.007 178.746 176.870 -0.219 0.000 1.083 57 L CA 2.538 57.098 54.840 -0.467 0.000 0.752 57 L CB -0.520 41.046 42.059 -0.822 0.000 0.899 57 L HN 0.699 nan 8.230 nan 0.000 0.433 58 S N -2.033 113.564 115.700 -0.171 0.000 2.447 58 S HA -0.143 4.318 4.470 -0.015 0.000 0.233 58 S C 1.629 176.191 174.600 -0.064 0.000 1.006 58 S CA 0.877 59.021 58.200 -0.093 0.000 0.957 58 S CB -0.680 62.477 63.200 -0.072 0.000 0.773 58 S HN 0.468 nan 8.310 nan 0.000 0.507 59 D N 2.124 122.484 120.400 -0.066 0.000 2.218 59 D HA 0.000 4.632 4.640 -0.015 0.000 0.204 59 D C 1.363 177.648 176.300 -0.026 0.000 0.976 59 D CA 0.824 54.802 54.000 -0.036 0.000 0.853 59 D CB -0.324 40.460 40.800 -0.027 0.000 0.939 59 D HN 0.462 nan 8.370 nan 0.000 0.481 60 L N 0.071 121.273 121.223 -0.036 0.000 2.627 60 L HA 0.100 4.431 4.340 -0.015 0.000 0.232 60 L C 0.680 177.546 176.870 -0.008 0.000 1.150 60 L CA -0.134 54.698 54.840 -0.014 0.000 0.917 60 L CB -0.179 41.873 42.059 -0.011 0.000 1.104 60 L HN -0.270 nan 8.230 nan 0.000 0.445 61 K N 0.679 121.071 120.400 -0.014 0.000 2.484 61 K HA 0.216 4.527 4.320 -0.015 0.000 0.280 61 K C 1.147 177.748 176.600 0.003 0.000 1.013 61 K CA 1.077 57.361 56.287 -0.005 0.000 1.029 61 K CB 0.465 32.960 32.500 -0.009 0.000 0.902 61 K HN 0.252 nan 8.250 nan 0.000 0.481 62 G N 2.724 111.529 108.800 0.008 0.000 2.339 62 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.209 62 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.209 62 G C -0.270 174.642 174.900 0.019 0.000 1.015 62 G CA -0.345 44.762 45.100 0.012 0.000 0.635 62 G HN 0.503 nan 8.290 nan 0.000 0.499 63 K N 0.702 121.116 120.400 0.023 0.000 2.123 63 K HA 0.593 4.904 4.320 -0.015 0.000 0.248 63 K C 0.604 177.228 176.600 0.039 0.000 0.969 63 K CA -0.067 56.241 56.287 0.035 0.000 0.882 63 K CB 1.678 34.203 32.500 0.041 0.000 1.080 63 K HN 0.351 nan 8.250 nan 0.000 0.441 64 G N 0.458 109.289 108.800 0.052 0.000 2.415 64 G HA2 0.390 4.341 3.960 -0.015 0.000 0.269 64 G HA3 0.390 4.341 3.960 -0.015 0.000 0.269 64 G C -0.870 174.070 174.900 0.067 0.000 1.209 64 G CA -0.398 44.735 45.100 0.055 0.000 0.835 64 G HN 0.290 nan 8.290 nan 0.000 0.534 65 V N 2.748 122.699 119.914 0.061 0.000 2.444 65 V HA 0.288 4.399 4.120 -0.015 0.000 0.294 65 V C -0.781 175.362 176.094 0.081 0.000 1.022 65 V CA -0.683 61.658 62.300 0.069 0.000 0.850 65 V CB 1.595 33.439 31.823 0.036 0.000 0.992 65 V HN 0.678 nan 8.190 nan 0.000 0.426 66 F N 6.219 126.128 119.950 -0.068 0.000 2.515 66 F HA 0.452 4.970 4.527 -0.015 0.000 0.353 66 F C -0.038 175.698 175.800 -0.106 0.000 1.213 66 F CA -0.402 57.536 58.000 -0.104 0.000 1.194 66 F CB 0.684 39.580 39.000 -0.173 0.000 1.488 66 F HN 0.401 nan 8.300 nan 0.000 0.619 67 L N 6.912 128.046 121.223 -0.149 0.000 2.295 67 L HA 0.283 4.614 4.340 -0.015 0.000 0.288 67 L C -0.524 176.234 176.870 -0.186 0.000 1.079 67 L CA 0.143 54.896 54.840 -0.145 0.000 0.830 67 L CB 0.078 42.063 42.059 -0.124 0.000 1.200 67 L HN 0.510 nan 8.230 nan 0.000 0.438 68 N N 4.960 123.555 118.700 -0.174 0.000 2.443 68 N HA 0.268 4.999 4.740 -0.015 0.000 0.269 68 N C -1.356 174.130 175.510 -0.040 0.000 0.985 68 N CA -0.471 52.560 53.050 -0.031 0.000 0.921 68 N CB 0.716 39.282 38.487 0.132 0.000 1.195 68 N HN 0.331 nan 8.380 nan 0.000 0.492 69 F N 4.200 124.254 119.950 0.175 0.000 2.394 69 F HA 0.486 5.004 4.527 -0.015 0.000 0.340 69 F C 0.418 176.335 175.800 0.195 0.000 1.105 69 F CA -0.272 57.810 58.000 0.137 0.000 1.124 69 F CB 0.731 39.773 39.000 0.069 0.000 1.145 69 F HN 0.373 nan 8.300 nan 0.000 0.505 70 W N 1.893 123.204 121.300 0.018 0.000 3.005 70 W HA 0.779 5.431 4.660 -0.013 0.000 0.343 70 W C -1.338 174.890 176.519 -0.484 0.000 1.243 70 W CA -1.737 55.465 57.345 -0.239 0.000 1.186 70 W CB 1.148 30.448 29.460 -0.266 0.000 1.453 70 W HN 0.779 nan 8.180 nan 0.000 0.575 71 G N -0.305 107.925 108.800 -0.951 0.000 2.690 71 G HA2 0.453 4.404 3.960 -0.015 0.000 0.291 71 G HA3 0.453 4.404 3.960 -0.015 0.000 0.291 71 G C 0.342 174.520 174.900 -1.203 0.000 1.403 71 G CA -0.011 44.111 45.100 -1.631 0.000 0.864 71 G HN 0.817 nan 8.290 nan 0.000 0.480 72 T N -2.807 111.199 114.554 -0.913 0.000 2.995 72 T HA -0.126 4.216 4.350 -0.015 0.000 0.269 72 T C 1.898 176.457 174.700 -0.235 0.000 1.091 72 T CA 1.926 63.669 62.100 -0.596 0.000 1.128 72 T CB -0.362 68.425 68.868 -0.134 0.000 0.891 72 T HN 0.800 nan 8.240 nan 0.000 0.492 73 W N 2.602 123.849 121.300 -0.090 0.000 2.467 73 W HA 0.540 5.192 4.660 -0.014 0.000 0.275 73 W C 0.857 177.369 176.519 -0.012 0.000 1.239 73 W CA -0.579 56.752 57.345 -0.023 0.000 1.266 73 W CB -0.616 28.825 29.460 -0.031 0.000 1.112 73 W HN 0.275 nan 8.180 nan 0.000 0.576 74 A N 2.646 125.194 122.820 -0.454 0.000 2.476 74 A HA 0.084 4.395 4.320 -0.015 0.000 0.275 74 A C 1.417 178.953 177.584 -0.080 0.000 1.133 74 A CA 0.024 51.960 52.037 -0.169 0.000 0.797 74 A CB 0.138 18.950 19.000 -0.314 0.000 1.081 74 A HN 0.336 nan 8.150 nan 0.000 0.510 75 E N 2.982 123.196 120.200 0.024 0.000 2.153 75 E HA -0.130 4.211 4.350 -0.015 0.000 0.194 75 E C -0.725 175.861 176.600 -0.023 0.000 0.988 75 E CA 1.336 57.746 56.400 0.017 0.000 0.811 75 E CB -1.268 28.462 29.700 0.051 0.000 0.746 75 E HN 0.587 nan 8.360 nan 0.000 0.466 76 P HA -0.154 nan 4.420 nan 0.000 0.215 76 P C 1.257 178.512 177.300 -0.074 0.000 1.157 76 P CA 2.010 65.103 63.100 -0.012 0.000 0.874 76 P CB -0.145 31.568 31.700 0.023 0.000 0.790 77 A N -0.635 122.090 122.820 -0.158 0.000 2.186 77 A HA -0.210 4.101 4.320 -0.015 0.000 0.219 77 A C 1.973 179.343 177.584 -0.358 0.000 1.159 77 A CA 1.517 53.346 52.037 -0.346 0.000 0.680 77 A CB -0.961 17.638 19.000 -0.667 0.000 0.787 77 A HN 0.229 nan 8.150 nan 0.000 0.467 78 K N -1.013 119.219 120.400 -0.279 0.000 2.262 78 K HA 0.003 4.314 4.320 -0.015 0.000 0.200 78 K C 1.955 178.345 176.600 -0.350 0.000 1.049 78 K CA 1.125 57.079 56.287 -0.555 0.000 0.979 78 K CB 0.037 32.306 32.500 -0.385 0.000 0.773 78 K HN 0.297 nan 8.250 nan 0.000 0.474 79 K N 1.513 121.786 120.400 -0.211 0.000 2.167 79 K HA -0.046 4.265 4.320 -0.015 0.000 0.203 79 K C 1.338 177.640 176.600 -0.498 0.000 1.052 79 K CA 1.154 57.290 56.287 -0.253 0.000 0.956 79 K CB 0.391 32.834 32.500 -0.096 0.000 0.735 79 K HN 0.110 nan 8.250 nan 0.000 0.451 80 E N -1.303 118.772 120.200 -0.208 0.000 2.389 80 E HA 0.006 4.347 4.350 -0.015 0.000 0.199 80 E C 1.315 178.008 176.600 0.154 0.000 0.978 80 E CA 0.015 56.400 56.400 -0.024 0.000 0.912 80 E CB 0.073 29.887 29.700 0.191 0.000 0.907 80 E HN 0.134 nan 8.360 nan 0.000 0.494 81 F N 1.592 121.456 119.950 -0.143 0.000 2.186 81 F HA -0.002 4.515 4.527 -0.016 0.000 0.299 81 F C -0.713 175.104 175.800 0.028 0.000 1.090 81 F CA 0.200 58.187 58.000 -0.021 0.000 1.307 81 F CB -1.374 37.602 39.000 -0.040 0.000 1.019 81 F HN 0.034 nan 8.300 nan 0.000 0.489 82 P HA -0.158 nan 4.420 nan 0.000 0.218 82 P C 1.386 178.764 177.300 0.131 0.000 1.149 82 P CA 1.365 64.506 63.100 0.068 0.000 0.817 82 P CB -0.202 31.489 31.700 -0.014 0.000 0.785 83 Y N -0.962 119.389 120.300 0.086 0.000 2.145 83 Y HA -0.116 4.428 4.550 -0.010 0.000 0.286 83 Y C 2.478 178.372 175.900 -0.009 0.000 1.145 83 Y CA 0.717 58.842 58.100 0.041 0.000 1.148 83 Y CB -1.635 36.849 38.460 0.039 0.000 0.981 83 Y HN -0.074 nan 8.280 nan 0.000 0.507 84 M N -0.548 119.101 119.600 0.081 0.000 2.086 84 M HA -0.204 4.267 4.480 -0.015 0.000 0.261 84 M C 2.493 178.734 176.300 -0.098 0.000 1.067 84 M CA 1.863 57.035 55.300 -0.214 0.000 1.116 84 M CB -0.553 31.705 32.600 -0.570 0.000 1.348 84 M HN 0.248 nan 8.290 nan 0.000 0.407 85 A N 0.237 123.131 122.820 0.123 0.000 1.986 85 A HA -0.231 4.081 4.320 -0.015 0.000 0.220 85 A C 1.846 179.561 177.584 0.218 0.000 1.171 85 A CA 2.376 54.575 52.037 0.270 0.000 0.640 85 A CB -0.953 18.178 19.000 0.218 0.000 0.811 85 A HN 0.547 nan 8.150 nan 0.000 0.451 86 N N -0.801 118.002 118.700 0.171 0.000 2.173 86 N HA -0.106 4.625 4.740 -0.015 0.000 0.184 86 N C 1.889 177.497 175.510 0.163 0.000 1.025 86 N CA 1.402 54.544 53.050 0.154 0.000 0.852 86 N CB -0.210 38.369 38.487 0.153 0.000 0.998 86 N HN 0.393 nan 8.380 nan 0.000 0.427 87 Q N -0.742 119.169 119.800 0.185 0.000 2.167 87 Q HA -0.135 4.196 4.340 -0.015 0.000 0.202 87 Q C 1.476 177.711 176.000 0.392 0.000 0.970 87 Q CA 0.824 56.810 55.803 0.306 0.000 0.855 87 Q CB -0.558 28.350 28.738 0.283 0.000 0.911 87 Q HN 0.536 nan 8.270 nan 0.000 0.438 88 Y N 2.063 122.418 120.300 0.093 0.000 2.333 88 Y HA -0.185 4.355 4.550 -0.016 0.000 0.290 88 Y C 1.873 177.830 175.900 0.094 0.000 1.144 88 Y CA 1.163 59.306 58.100 0.071 0.000 1.228 88 Y CB 0.060 38.529 38.460 0.015 0.000 0.985 88 Y HN 0.011 nan 8.280 nan 0.000 0.542 89 K N -1.315 119.168 120.400 0.137 0.000 2.057 89 K HA -0.228 4.083 4.320 -0.015 0.000 0.207 89 K C 2.242 178.826 176.600 -0.027 0.000 1.049 89 K CA 1.548 57.844 56.287 0.014 0.000 0.931 89 K CB -0.431 32.102 32.500 0.056 0.000 0.714 89 K HN 0.470 nan 8.250 nan 0.000 0.440 90 H N -0.466 118.559 119.070 -0.075 0.000 2.294 90 H HA -0.038 4.512 4.556 -0.010 0.000 0.306 90 H C 1.592 176.770 175.328 -0.249 0.000 1.065 90 H CA 1.508 57.428 56.048 -0.213 0.000 1.343 90 H CB 0.113 29.659 29.762 -0.361 0.000 1.396 90 H HN 0.107 nan 8.280 nan 0.000 0.506 91 F N 1.464 121.331 119.950 -0.139 0.000 2.604 91 F HA 0.012 4.528 4.527 -0.017 0.000 0.298 91 F C 2.588 178.252 175.800 -0.228 0.000 1.131 91 F CA 0.570 58.463 58.000 -0.179 0.000 1.457 91 F CB -0.081 38.921 39.000 0.004 0.000 1.095 91 F HN 0.133 nan 8.300 nan 0.000 0.574 92 K N 0.759 121.014 120.400 -0.243 0.000 2.032 92 K HA -0.190 4.121 4.320 -0.015 0.000 0.209 92 K C 1.971 178.456 176.600 -0.191 0.000 1.048 92 K CA 1.797 57.859 56.287 -0.375 0.000 0.927 92 K CB -0.257 31.773 32.500 -0.784 0.000 0.712 92 K HN 0.253 nan 8.250 nan 0.000 0.441 93 S N 0.056 115.626 115.700 -0.217 0.000 2.701 93 S HA 0.066 4.527 4.470 -0.015 0.000 0.220 93 S C 0.997 175.504 174.600 -0.155 0.000 0.954 93 S CA -0.124 57.978 58.200 -0.163 0.000 0.936 93 S CB 0.360 63.456 63.200 -0.173 0.000 0.777 93 S HN 0.294 nan 8.310 nan 0.000 0.518 94 Q N 0.490 120.205 119.800 -0.142 0.000 2.247 94 Q HA 0.265 4.596 4.340 -0.015 0.000 0.211 94 Q C 1.066 177.078 176.000 0.019 0.000 0.861 94 Q CA 0.522 56.285 55.803 -0.067 0.000 0.949 94 Q CB 0.753 29.458 28.738 -0.054 0.000 1.115 94 Q HN 0.798 nan 8.270 nan 0.000 0.507 95 G N 0.948 109.758 108.800 0.016 0.000 2.140 95 G HA2 -0.202 3.749 3.960 -0.015 0.000 0.211 95 G HA3 -0.202 3.749 3.960 -0.015 0.000 0.211 95 G C -0.050 174.892 174.900 0.071 0.000 1.013 95 G CA 0.036 45.157 45.100 0.034 0.000 0.705 95 G HN 0.164 nan 8.290 nan 0.000 0.508 96 V N -0.016 119.963 119.914 0.108 0.000 2.539 96 V HA 0.762 4.873 4.120 -0.015 0.000 0.292 96 V C 0.261 176.458 176.094 0.171 0.000 1.045 96 V CA -0.372 62.004 62.300 0.126 0.000 0.945 96 V CB 1.870 33.767 31.823 0.124 0.000 0.993 96 V HN 0.481 nan 8.190 nan 0.000 0.464 97 E N 3.134 123.433 120.200 0.166 0.000 2.266 97 E HA 0.626 4.967 4.350 -0.015 0.000 0.268 97 E C -1.393 175.278 176.600 0.118 0.000 0.879 97 E CA -0.481 56.046 56.400 0.211 0.000 0.762 97 E CB 1.728 31.512 29.700 0.140 0.000 1.199 97 E HN 0.544 nan 8.360 nan 0.000 0.422 98 I N 3.200 123.762 120.570 -0.012 0.000 2.412 98 I HA 0.442 4.603 4.170 -0.015 0.000 0.296 98 I C -0.788 175.287 176.117 -0.070 0.000 0.987 98 I CA -1.165 60.032 61.300 -0.172 0.000 1.180 98 I CB 1.830 39.413 38.000 -0.693 0.000 1.340 98 I HN 0.260 nan 8.210 nan 0.000 0.455 99 V N 5.508 125.415 119.914 -0.012 0.000 2.398 99 V HA 0.457 4.568 4.120 -0.015 0.000 0.282 99 V C 0.097 176.208 176.094 0.027 0.000 1.014 99 V CA -0.628 61.697 62.300 0.041 0.000 0.838 99 V CB 1.435 33.299 31.823 0.069 0.000 1.018 99 V HN 0.818 nan 8.190 nan 0.000 0.432 100 A N 5.137 128.039 122.820 0.136 0.000 2.279 100 A HA 0.689 5.000 4.320 -0.015 0.000 0.306 100 A C -0.235 177.589 177.584 0.400 0.000 1.300 100 A CA -0.322 51.881 52.037 0.277 0.000 0.925 100 A CB 0.515 19.705 19.000 0.318 0.000 1.152 100 A HN 0.665 nan 8.150 nan 0.000 0.544 101 V N 5.140 125.136 119.914 0.138 0.000 2.385 101 V HA 0.126 4.237 4.120 -0.015 0.000 0.269 101 V C 0.613 176.626 176.094 -0.135 0.000 1.043 101 V CA -0.790 61.453 62.300 -0.094 0.000 0.906 101 V CB 0.775 32.242 31.823 -0.593 0.000 0.995 101 V HN 0.941 nan 8.190 nan 0.000 0.467 102 N N 4.196 122.725 118.700 -0.285 0.000 2.514 102 N HA 0.145 4.876 4.740 -0.015 0.000 0.277 102 N C -0.407 174.813 175.510 -0.483 0.000 1.126 102 N CA -0.373 52.111 53.050 -0.943 0.000 0.978 102 N CB 1.992 39.897 38.487 -0.970 0.000 1.106 102 N HN 0.372 nan 8.380 nan 0.000 0.461 103 V N 3.172 122.795 119.914 -0.485 0.000 2.056 103 V HA 0.279 4.390 4.120 -0.015 0.000 0.267 103 V C 1.301 177.343 176.094 -0.087 0.000 1.535 103 V CA 0.199 62.402 62.300 -0.162 0.000 1.475 103 V CB -0.469 31.324 31.823 -0.051 0.000 1.441 103 V HN 0.980 nan 8.190 nan 0.000 0.500 104 G N 2.357 111.093 108.800 -0.106 0.000 2.182 104 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.248 104 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.248 104 G C -0.024 174.861 174.900 -0.025 0.000 1.042 104 G CA 0.067 45.141 45.100 -0.044 0.000 0.775 104 G HN 0.585 nan 8.290 nan 0.000 0.501 105 E N 0.049 120.209 120.200 -0.066 0.000 2.267 105 E HA 0.600 4.941 4.350 -0.015 0.000 0.258 105 E C 0.905 177.488 176.600 -0.028 0.000 1.074 105 E CA -0.134 56.248 56.400 -0.029 0.000 0.915 105 E CB 0.927 30.590 29.700 -0.062 0.000 1.186 105 E HN 0.479 nan 8.360 nan 0.000 0.439 106 S N -0.100 115.600 115.700 0.000 0.000 2.617 106 S HA 0.103 4.564 4.470 -0.015 0.000 0.269 106 S C 0.904 175.509 174.600 0.008 0.000 1.292 106 S CA -0.616 57.586 58.200 0.003 0.000 1.010 106 S CB 1.607 64.815 63.200 0.013 0.000 0.944 106 S HN 0.635 nan 8.310 nan 0.000 0.536 107 K N -0.110 120.285 120.400 -0.009 0.000 2.147 107 K HA -0.091 4.220 4.320 -0.015 0.000 0.205 107 K C 1.471 178.061 176.600 -0.016 0.000 1.049 107 K CA 1.204 57.473 56.287 -0.030 0.000 0.936 107 K CB -0.342 32.106 32.500 -0.086 0.000 0.722 107 K HN 0.655 nan 8.250 nan 0.000 0.446 108 I N 1.182 121.756 120.570 0.006 0.000 2.286 108 I HA -0.149 4.012 4.170 -0.015 0.000 0.245 108 I C 2.310 178.507 176.117 0.134 0.000 1.104 108 I CA 1.189 62.522 61.300 0.056 0.000 1.397 108 I CB -0.550 37.476 38.000 0.042 0.000 1.072 108 I HN 0.176 nan 8.210 nan 0.000 0.417 109 A N 0.088 122.978 122.820 0.117 0.000 1.917 109 A HA -0.187 4.124 4.320 -0.015 0.000 0.219 109 A C 2.462 180.188 177.584 0.237 0.000 1.182 109 A CA 2.319 54.448 52.037 0.154 0.000 0.633 109 A CB -1.144 17.919 19.000 0.105 0.000 0.819 109 A HN 0.247 nan 8.150 nan 0.000 0.448 110 V N -0.746 119.299 119.914 0.219 0.000 2.307 110 V HA -0.261 3.850 4.120 -0.015 0.000 0.245 110 V C 2.309 178.660 176.094 0.428 0.000 1.045 110 V CA 2.030 64.531 62.300 0.335 0.000 1.024 110 V CB -1.189 30.782 31.823 0.246 0.000 0.651 110 V HN 0.699 nan 8.190 nan 0.000 0.449 111 H N 0.136 119.315 119.070 0.183 0.000 2.426 111 H HA -0.171 4.376 4.556 -0.014 0.000 0.298 111 H C 2.326 177.741 175.328 0.145 0.000 1.107 111 H CA 1.805 57.938 56.048 0.141 0.000 1.298 111 H CB 0.113 29.929 29.762 0.091 0.000 1.377 111 H HN 0.576 nan 8.280 nan 0.000 0.519 112 N N -0.138 118.733 118.700 0.285 0.000 2.135 112 N HA -0.142 4.590 4.740 -0.015 0.000 0.186 112 N C 1.731 177.364 175.510 0.204 0.000 1.027 112 N CA 0.597 53.765 53.050 0.198 0.000 0.849 112 N CB -0.140 38.464 38.487 0.195 0.000 1.002 112 N HN 0.131 nan 8.380 nan 0.000 0.425 113 F N 1.902 121.968 119.950 0.193 0.000 2.171 113 F HA -0.029 4.488 4.527 -0.015 0.000 0.300 113 F C 2.284 178.222 175.800 0.229 0.000 1.090 113 F CA 1.144 59.301 58.000 0.262 0.000 1.293 113 F CB -0.051 39.133 39.000 0.308 0.000 1.013 113 F HN -0.024 nan 8.300 nan 0.000 0.486 114 M N -0.275 119.531 119.600 0.343 0.000 2.086 114 M HA -0.226 4.245 4.480 -0.015 0.000 0.261 114 M C 2.351 178.643 176.300 -0.014 0.000 1.067 114 M CA 1.719 57.105 55.300 0.143 0.000 1.116 114 M CB -0.502 32.125 32.600 0.046 0.000 1.348 114 M HN 0.015 nan 8.290 nan 0.000 0.407 115 K N -0.036 120.338 120.400 -0.042 0.000 2.002 115 K HA -0.116 4.195 4.320 -0.015 0.000 0.209 115 K C 2.084 178.586 176.600 -0.164 0.000 1.048 115 K CA 1.688 57.916 56.287 -0.097 0.000 0.930 115 K CB -0.027 32.429 32.500 -0.073 0.000 0.714 115 K HN 0.167 nan 8.250 nan 0.000 0.438 116 S N 0.063 115.623 115.700 -0.234 0.000 2.380 116 S HA -0.175 4.286 4.470 -0.015 0.000 0.229 116 S C 1.200 175.336 174.600 -0.774 0.000 1.043 116 S CA 1.487 59.368 58.200 -0.530 0.000 1.038 116 S CB -0.265 62.512 63.200 -0.705 0.000 0.872 116 S HN 0.341 nan 8.310 nan 0.000 0.456 117 Y N 0.721 120.832 120.300 -0.314 0.000 2.625 117 Y HA 0.393 4.933 4.550 -0.016 0.000 0.285 117 Y C 1.431 177.250 175.900 -0.135 0.000 1.168 117 Y CA -0.393 57.557 58.100 -0.250 0.000 1.250 117 Y CB -0.270 37.972 38.460 -0.363 0.000 1.130 117 Y HN 0.256 nan 8.280 nan 0.000 0.526 118 G N 1.128 109.888 108.800 -0.068 0.000 2.393 118 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.299 118 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.299 118 G C -0.021 174.834 174.900 -0.075 0.000 0.990 118 G CA 0.164 45.225 45.100 -0.065 0.000 1.118 118 G HN 0.188 nan 8.290 nan 0.000 0.513 119 V N 0.853 120.673 119.914 -0.156 0.000 2.585 119 V HA 0.212 4.323 4.120 -0.015 0.000 0.296 119 V C 1.134 177.016 176.094 -0.353 0.000 1.035 119 V CA 0.719 62.764 62.300 -0.424 0.000 1.084 119 V CB 1.227 32.674 31.823 -0.626 0.000 0.953 119 V HN 0.803 nan 8.190 nan 0.000 0.483 120 N N 3.304 121.812 118.700 -0.319 0.000 2.241 120 N HA 0.163 4.894 4.740 -0.015 0.000 0.238 120 N C -0.659 174.886 175.510 0.059 0.000 1.244 120 N CA -0.363 52.659 53.050 -0.047 0.000 0.880 120 N CB 0.399 38.965 38.487 0.130 0.000 1.179 120 N HN 0.465 nan 8.380 nan 0.000 0.513 121 F N -1.736 118.112 119.950 -0.170 0.000 2.603 121 F HA 0.844 5.362 4.527 -0.015 0.000 0.317 121 F C -2.958 172.702 175.800 -0.235 0.000 1.066 121 F CA -2.970 54.803 58.000 -0.379 0.000 0.941 121 F CB 0.224 38.630 39.000 -0.991 0.000 1.291 121 F HN -0.317 nan 8.300 nan 0.000 0.472 122 P HA 0.235 nan 4.420 nan 0.000 0.263 122 P C -0.942 176.452 177.300 0.156 0.000 1.195 122 P CA -0.073 63.089 63.100 0.103 0.000 0.762 122 P CB 1.043 32.809 31.700 0.110 0.000 0.799 123 V N 4.676 124.665 119.914 0.124 0.000 2.604 123 V HA 0.499 4.611 4.120 -0.015 0.000 0.305 123 V C 0.386 176.596 176.094 0.194 0.000 1.043 123 V CA -0.681 61.748 62.300 0.216 0.000 0.888 123 V CB 2.175 34.141 31.823 0.238 0.000 0.995 123 V HN 0.457 nan 8.190 nan 0.000 0.429 124 V N 3.210 123.239 119.914 0.191 0.000 3.046 124 V HA 0.739 4.850 4.120 -0.015 0.000 0.316 124 V C -0.902 175.235 176.094 0.072 0.000 1.104 124 V CA -1.019 61.356 62.300 0.124 0.000 1.006 124 V CB 2.221 34.112 31.823 0.114 0.000 1.058 124 V HN 0.633 nan 8.190 nan 0.000 0.440 125 L N 1.869 123.113 121.223 0.036 0.000 2.295 125 L HA 0.498 4.829 4.340 -0.015 0.000 0.281 125 L C -0.456 176.394 176.870 -0.034 0.000 1.018 125 L CA -0.226 54.608 54.840 -0.011 0.000 0.841 125 L CB 1.291 43.355 42.059 0.008 0.000 1.218 125 L HN 0.744 nan 8.230 nan 0.000 0.424 126 D N 1.571 121.929 120.400 -0.070 0.000 2.896 126 D HA 0.016 4.647 4.640 -0.015 0.000 0.240 126 D C 1.572 177.848 176.300 -0.041 0.000 1.193 126 D CA -0.038 53.927 54.000 -0.058 0.000 0.983 126 D CB 0.569 41.337 40.800 -0.054 0.000 1.074 126 D HN 0.646 nan 8.370 nan 0.000 0.496 127 T N -0.896 113.641 114.554 -0.027 0.000 2.653 127 T HA -0.294 4.048 4.350 -0.015 0.000 0.268 127 T C 1.105 175.795 174.700 -0.017 0.000 1.035 127 T CA 1.620 63.707 62.100 -0.022 0.000 1.154 127 T CB -0.180 68.681 68.868 -0.011 0.000 0.862 127 T HN 0.334 nan 8.240 nan 0.000 0.441 128 D N 0.760 121.153 120.400 -0.012 0.000 2.463 128 D HA 0.165 4.796 4.640 -0.015 0.000 0.224 128 D C 0.641 176.934 176.300 -0.012 0.000 1.174 128 D CA -0.610 53.384 54.000 -0.010 0.000 0.829 128 D CB -0.500 40.296 40.800 -0.006 0.000 0.993 128 D HN 0.606 nan 8.370 nan 0.000 0.497 129 R N -0.762 119.729 120.500 -0.014 0.000 3.951 129 R HA -0.234 4.098 4.340 -0.015 0.000 0.352 129 R C 0.923 177.212 176.300 -0.018 0.000 1.178 129 R CA 1.235 57.325 56.100 -0.015 0.000 0.949 129 R CB -2.406 27.886 30.300 -0.014 0.000 1.452 129 R HN 0.351 nan 8.270 nan 0.000 0.540 130 Q N 0.269 120.063 119.800 -0.010 0.000 2.137 130 Q HA -0.015 4.316 4.340 -0.015 0.000 0.198 130 Q C 1.967 177.970 176.000 0.005 0.000 0.960 130 Q CA 1.585 57.386 55.803 -0.003 0.000 0.847 130 Q CB 0.160 28.904 28.738 0.010 0.000 0.915 130 Q HN 0.301 nan 8.270 nan 0.000 0.448 131 V N 1.663 121.579 119.914 0.004 0.000 2.343 131 V HA -0.266 3.845 4.120 -0.015 0.000 0.247 131 V C 2.271 178.399 176.094 0.056 0.000 1.051 131 V CA 1.523 63.844 62.300 0.034 0.000 1.036 131 V CB -0.636 31.091 31.823 -0.159 0.000 0.654 131 V HN 0.290 nan 8.190 nan 0.000 0.451 132 L N 0.363 121.554 121.223 -0.053 0.000 2.013 132 L HA -0.236 4.095 4.340 -0.015 0.000 0.212 132 L C 2.169 178.923 176.870 -0.193 0.000 1.073 132 L CA 2.255 56.921 54.840 -0.290 0.000 0.753 132 L CB -0.615 41.337 42.059 -0.177 0.000 0.890 132 L HN 0.314 nan 8.230 nan 0.000 0.432 133 D N -0.215 120.133 120.400 -0.087 0.000 2.183 133 D HA -0.082 4.549 4.640 -0.015 0.000 0.203 133 D C 2.244 178.509 176.300 -0.059 0.000 0.969 133 D CA 1.262 55.224 54.000 -0.064 0.000 0.842 133 D CB -0.179 40.596 40.800 -0.041 0.000 0.957 133 D HN 0.523 nan 8.370 nan 0.000 0.484 134 A N 0.041 122.841 122.820 -0.034 0.000 1.940 134 A HA -0.204 4.107 4.320 -0.015 0.000 0.219 134 A C 1.699 179.168 177.584 -0.192 0.000 1.176 134 A CA 1.152 53.152 52.037 -0.063 0.000 0.631 134 A CB -0.789 18.226 19.000 0.024 0.000 0.814 134 A HN 0.262 nan 8.150 nan 0.000 0.446 135 Y N -1.523 118.660 120.300 -0.194 0.000 2.482 135 Y HA 0.143 4.684 4.550 -0.015 0.000 0.270 135 Y C 0.688 176.489 175.900 -0.166 0.000 1.152 135 Y CA 0.322 58.254 58.100 -0.280 0.000 1.292 135 Y CB 0.469 38.606 38.460 -0.539 0.000 1.070 135 Y HN 0.441 nan 8.280 nan 0.000 0.528 136 D N -0.234 120.138 120.400 -0.046 0.000 2.945 136 D HA -0.170 4.461 4.640 -0.015 0.000 0.225 136 D C -0.748 175.560 176.300 0.014 0.000 1.158 136 D CA 0.354 54.345 54.000 -0.015 0.000 0.805 136 D CB -1.158 39.645 40.800 0.005 0.000 1.098 136 D HN -0.022 nan 8.370 nan 0.000 0.426 137 V N 0.570 120.453 119.914 -0.053 0.000 2.649 137 V HA 0.469 4.580 4.120 -0.015 0.000 0.292 137 V C 1.499 177.555 176.094 -0.062 0.000 1.055 137 V CA 0.725 62.992 62.300 -0.056 0.000 1.023 137 V CB 1.657 33.294 31.823 -0.309 0.000 0.992 137 V HN 0.329 nan 8.190 nan 0.000 0.480 138 S N 4.653 120.343 115.700 -0.017 0.000 3.148 138 S HA 0.377 4.838 4.470 -0.015 0.000 0.246 138 S C -2.048 172.575 174.600 0.038 0.000 1.041 138 S CA -0.008 58.190 58.200 -0.003 0.000 0.813 138 S CB 0.010 63.206 63.200 -0.006 0.000 0.813 138 S HN 0.645 nan 8.310 nan 0.000 0.546 139 P HA 0.643 nan 4.420 nan 0.000 0.296 139 P C -1.332 176.023 177.300 0.093 0.000 1.301 139 P CA -0.596 62.558 63.100 0.091 0.000 0.862 139 P CB 1.453 33.194 31.700 0.069 0.000 1.046 140 L N 2.925 124.227 121.223 0.132 0.000 2.341 140 L HA 0.601 4.932 4.340 -0.015 0.000 0.267 140 L C -2.033 174.874 176.870 0.060 0.000 1.009 140 L CA -2.171 52.727 54.840 0.096 0.000 0.819 140 L CB 2.154 44.256 42.059 0.072 0.000 1.323 140 L HN 0.303 nan 8.230 nan 0.000 0.425 141 P HA 0.272 nan 4.420 nan 0.000 0.274 141 P C -1.010 176.342 177.300 0.087 0.000 1.256 141 P CA -0.219 62.940 63.100 0.097 0.000 0.795 141 P CB 1.157 32.923 31.700 0.110 0.000 1.038 142 T N 0.084 114.715 114.554 0.128 0.000 2.971 142 T HA 0.403 4.744 4.350 -0.015 0.000 0.304 142 T C -0.652 174.055 174.700 0.012 0.000 1.038 142 T CA -0.392 61.715 62.100 0.011 0.000 1.007 142 T CB 1.331 70.189 68.868 -0.018 0.000 1.055 142 T HN 0.300 nan 8.240 nan 0.000 0.451 143 T N 2.875 117.295 114.554 -0.223 0.000 2.824 143 T HA 0.667 5.008 4.350 -0.015 0.000 0.280 143 T C -0.822 173.561 174.700 -0.529 0.000 0.995 143 T CA -0.504 61.399 62.100 -0.328 0.000 1.009 143 T CB 0.458 69.009 68.868 -0.529 0.000 0.955 143 T HN 0.335 nan 8.240 nan 0.000 0.452 144 F N 1.934 121.738 119.950 -0.243 0.000 2.436 144 F HA 0.514 5.032 4.527 -0.014 0.000 0.340 144 F C 0.023 175.648 175.800 -0.292 0.000 1.113 144 F CA -1.206 56.689 58.000 -0.174 0.000 1.022 144 F CB 1.068 40.071 39.000 0.005 0.000 1.128 144 F HN 0.215 nan 8.300 nan 0.000 0.466 145 L N 5.319 126.472 121.223 -0.116 0.000 2.262 145 L HA 0.496 4.827 4.340 -0.015 0.000 0.288 145 L C -0.628 176.239 176.870 -0.006 0.000 1.035 145 L CA -0.348 54.402 54.840 -0.149 0.000 0.820 145 L CB 0.847 42.774 42.059 -0.219 0.000 1.204 145 L HN 0.531 nan 8.230 nan 0.000 0.424 146 I N 3.651 124.232 120.570 0.019 0.000 2.354 146 I HA 0.208 4.369 4.170 -0.015 0.000 0.292 146 I C 0.195 176.333 176.117 0.036 0.000 0.989 146 I CA -0.627 60.702 61.300 0.049 0.000 1.188 146 I CB 1.502 39.539 38.000 0.062 0.000 1.342 146 I HN 0.633 nan 8.210 nan 0.000 0.457 147 N N 7.426 126.147 118.700 0.034 0.000 2.347 147 N HA 0.252 4.983 4.740 -0.015 0.000 0.253 147 N C -2.289 173.238 175.510 0.028 0.000 1.274 147 N CA -1.761 51.307 53.050 0.031 0.000 0.941 147 N CB -0.163 38.340 38.487 0.028 0.000 1.200 147 N HN 0.180 nan 8.380 nan 0.000 0.514 148 P HA 0.004 nan 4.420 nan 0.000 0.226 148 P C 0.349 177.658 177.300 0.016 0.000 1.153 148 P CA 1.025 64.138 63.100 0.023 0.000 0.777 148 P CB 0.207 31.921 31.700 0.024 0.000 0.794 149 E N -0.918 119.291 120.200 0.016 0.000 2.208 149 E HA 0.126 4.467 4.350 -0.015 0.000 0.193 149 E C 1.535 178.141 176.600 0.009 0.000 0.988 149 E CA 1.118 57.525 56.400 0.011 0.000 0.828 149 E CB -0.770 28.938 29.700 0.012 0.000 0.763 149 E HN 0.198 nan 8.360 nan 0.000 0.478 150 G N 0.060 108.869 108.800 0.014 0.000 2.143 150 G HA2 -0.176 3.775 3.960 -0.015 0.000 0.175 150 G HA3 -0.176 3.775 3.960 -0.015 0.000 0.175 150 G C -0.178 174.736 174.900 0.023 0.000 1.004 150 G CA -0.297 44.810 45.100 0.013 0.000 0.671 150 G HN 0.044 nan 8.290 nan 0.000 0.512 151 K N 0.404 120.822 120.400 0.029 0.000 2.156 151 K HA 0.657 4.968 4.320 -0.015 0.000 0.250 151 K C 0.179 176.813 176.600 0.057 0.000 0.955 151 K CA -0.886 55.423 56.287 0.037 0.000 0.855 151 K CB 2.766 35.282 32.500 0.028 0.000 1.101 151 K HN 0.053 nan 8.250 nan 0.000 0.434 152 V N 2.777 122.740 119.914 0.081 0.000 2.470 152 V HA -0.038 4.073 4.120 -0.015 0.000 0.276 152 V C 1.501 177.639 176.094 0.073 0.000 1.040 152 V CA -0.082 62.290 62.300 0.120 0.000 1.008 152 V CB 0.720 32.665 31.823 0.203 0.000 0.990 152 V HN 0.718 nan 8.190 nan 0.000 0.477 153 V N 1.941 121.883 119.914 0.046 0.000 3.354 153 V HA 0.407 4.518 4.120 -0.015 0.000 0.258 153 V C 0.483 176.574 176.094 -0.005 0.000 1.159 153 V CA 0.637 62.948 62.300 0.020 0.000 1.125 153 V CB -0.269 31.563 31.823 0.015 0.000 0.774 153 V HN 0.744 nan 8.190 nan 0.000 0.464 154 K N -0.238 120.142 120.400 -0.033 0.000 2.580 154 K HA 0.568 4.879 4.320 -0.015 0.000 0.258 154 K C -1.780 174.715 176.600 -0.175 0.000 0.936 154 K CA -0.287 55.938 56.287 -0.104 0.000 0.852 154 K CB 2.286 34.687 32.500 -0.165 0.000 1.329 154 K HN -0.056 nan 8.250 nan 0.000 0.430 155 V N 4.391 124.185 119.914 -0.199 0.000 2.370 155 V HA 0.512 4.623 4.120 -0.015 0.000 0.283 155 V C -0.628 175.252 176.094 -0.356 0.000 1.023 155 V CA -0.806 61.271 62.300 -0.371 0.000 0.857 155 V CB 1.498 33.106 31.823 -0.358 0.000 0.985 155 V HN 0.529 nan 8.190 nan 0.000 0.443 156 V N 4.142 123.792 119.914 -0.441 0.000 2.417 156 V HA 0.675 4.786 4.120 -0.015 0.000 0.291 156 V C 0.128 176.090 176.094 -0.220 0.000 1.024 156 V CA -0.225 61.890 62.300 -0.309 0.000 0.861 156 V CB 1.735 33.311 31.823 -0.411 0.000 0.985 156 V HN 0.926 nan 8.190 nan 0.000 0.436 157 T N 3.098 117.582 114.554 -0.117 0.000 2.909 157 T HA 0.733 5.074 4.350 -0.015 0.000 0.299 157 T C 0.195 174.888 174.700 -0.011 0.000 1.073 157 T CA 0.923 62.978 62.100 -0.075 0.000 0.999 157 T CB 1.384 70.199 68.868 -0.088 0.000 1.098 157 T HN 1.839 nan 8.240 nan 0.000 0.477 158 G N 2.631 111.438 108.800 0.013 0.000 2.512 158 G HA2 -0.159 3.792 3.960 -0.015 0.000 0.254 158 G HA3 -0.159 3.792 3.960 -0.015 0.000 0.254 158 G C -0.123 174.816 174.900 0.064 0.000 1.199 158 G CA 0.024 45.147 45.100 0.038 0.000 0.941 158 G HN 1.062 nan 8.290 nan 0.000 0.569 159 T N 1.429 116.028 114.554 0.075 0.000 2.794 159 T HA 0.651 4.992 4.350 -0.015 0.000 0.280 159 T C 0.283 175.059 174.700 0.126 0.000 0.987 159 T CA -0.001 62.158 62.100 0.098 0.000 0.993 159 T CB 0.715 69.633 68.868 0.084 0.000 0.939 159 T HN 0.488 nan 8.240 nan 0.000 0.449 160 M N 3.480 123.179 119.600 0.165 0.000 2.181 160 M HA 0.311 4.782 4.480 -0.015 0.000 0.323 160 M C 0.638 177.041 176.300 0.171 0.000 1.004 160 M CA -0.887 54.524 55.300 0.186 0.000 0.941 160 M CB 1.806 34.567 32.600 0.267 0.000 1.579 160 M HN 0.657 nan 8.290 nan 0.000 0.427 161 T N -1.630 112.964 114.554 0.065 0.000 2.860 161 T HA 0.098 4.439 4.350 -0.015 0.000 0.299 161 T C 0.934 175.525 174.700 -0.182 0.000 1.045 161 T CA -0.511 61.554 62.100 -0.057 0.000 1.071 161 T CB 1.180 70.001 68.868 -0.078 0.000 0.985 161 T HN 0.828 nan 8.240 nan 0.000 0.537 162 E N 0.667 120.531 120.200 -0.559 0.000 2.110 162 E HA -0.176 4.165 4.350 -0.015 0.000 0.193 162 E C 2.226 178.712 176.600 -0.190 0.000 0.988 162 E CA 1.182 57.290 56.400 -0.486 0.000 0.804 162 E CB -0.284 28.961 29.700 -0.759 0.000 0.745 162 E HN 0.708 nan 8.360 nan 0.000 0.458 163 S N -0.141 115.449 115.700 -0.185 0.000 2.368 163 S HA -0.247 4.215 4.470 -0.015 0.000 0.226 163 S C 1.936 176.489 174.600 -0.079 0.000 1.044 163 S CA 1.841 59.986 58.200 -0.091 0.000 1.062 163 S CB -0.177 62.964 63.200 -0.097 0.000 0.931 163 S HN 0.307 nan 8.310 nan 0.000 0.440 164 M N 0.186 119.696 119.600 -0.150 0.000 2.099 164 M HA -0.022 4.449 4.480 -0.015 0.000 0.262 164 M C 1.981 178.067 176.300 -0.357 0.000 1.067 164 M CA 1.399 56.497 55.300 -0.336 0.000 1.124 164 M CB -0.416 32.030 32.600 -0.256 0.000 1.353 164 M HN 0.337 nan 8.290 nan 0.000 0.410 165 I N -0.930 119.613 120.570 -0.046 0.000 2.208 165 I HA -0.387 3.774 4.170 -0.015 0.000 0.245 165 I C 2.624 178.730 176.117 -0.018 0.000 1.097 165 I CA 1.509 62.856 61.300 0.079 0.000 1.363 165 I CB -0.779 37.234 38.000 0.020 0.000 1.051 165 I HN 0.433 nan 8.210 nan 0.000 0.413 166 H N 1.101 120.120 119.070 -0.085 0.000 2.321 166 H HA -0.202 4.347 4.556 -0.011 0.000 0.300 166 H C 1.658 176.967 175.328 -0.032 0.000 1.087 166 H CA 2.034 58.089 56.048 0.011 0.000 1.319 166 H CB 0.044 29.853 29.762 0.077 0.000 1.379 166 H HN 0.289 nan 8.280 nan 0.000 0.501 167 D N 0.309 120.567 120.400 -0.236 0.000 2.104 167 D HA -0.175 4.457 4.640 -0.015 0.000 0.194 167 D C 2.172 178.382 176.300 -0.151 0.000 0.994 167 D CA 1.100 54.931 54.000 -0.282 0.000 0.830 167 D CB -0.644 39.996 40.800 -0.267 0.000 0.959 167 D HN 0.437 nan 8.370 nan 0.000 0.452 168 Y N 0.593 120.852 120.300 -0.069 0.000 2.128 168 Y HA -0.090 4.454 4.550 -0.010 0.000 0.284 168 Y C 2.585 178.437 175.900 -0.080 0.000 1.154 168 Y CA 0.559 58.651 58.100 -0.015 0.000 1.149 168 Y CB -0.826 37.719 38.460 0.143 0.000 0.976 168 Y HN -0.006 nan 8.280 nan 0.000 0.505 169 M N -0.483 119.055 119.600 -0.104 0.000 2.213 169 M HA -0.237 4.234 4.480 -0.015 0.000 0.263 169 M C 1.863 177.898 176.300 -0.441 0.000 1.062 169 M CA 1.263 56.243 55.300 -0.535 0.000 1.105 169 M CB -0.380 31.384 32.600 -1.395 0.000 1.385 169 M HN 0.201 nan 8.290 nan 0.000 0.417 170 N N 0.922 119.465 118.700 -0.263 0.000 2.043 170 N HA -0.168 4.563 4.740 -0.015 0.000 0.193 170 N C 1.629 177.152 175.510 0.022 0.000 1.037 170 N CA 1.253 54.303 53.050 -0.000 0.000 0.851 170 N CB -0.582 37.884 38.487 -0.034 0.000 1.027 170 N HN 0.236 nan 8.380 nan 0.000 0.422 171 L N 1.508 122.746 121.223 0.024 0.000 2.129 171 L HA -0.107 4.224 4.340 -0.015 0.000 0.212 171 L C 1.664 178.561 176.870 0.046 0.000 1.087 171 L CA 1.551 56.424 54.840 0.056 0.000 0.757 171 L CB -0.308 41.816 42.059 0.108 0.000 0.896 171 L HN 0.359 nan 8.230 nan 0.000 0.434 172 I N -3.429 117.163 120.570 0.037 0.000 4.154 172 I HA 0.172 4.333 4.170 -0.015 0.000 0.334 172 I C 0.544 176.691 176.117 0.050 0.000 1.371 172 I CA -0.581 60.744 61.300 0.040 0.000 1.110 172 I CB -0.414 37.611 38.000 0.042 0.000 1.085 172 I HN 0.054 nan 8.210 nan 0.000 0.398 173 K N 2.337 122.776 120.400 0.065 0.000 2.382 173 K HA 0.327 4.638 4.320 -0.015 0.000 0.275 173 K C -1.744 174.899 176.600 0.072 0.000 1.009 173 K CA -1.148 55.196 56.287 0.095 0.000 0.970 173 K CB 0.086 32.691 32.500 0.175 0.000 0.934 173 K HN -0.171 nan 8.250 nan 0.000 0.479 174 P HA -0.224 nan 4.420 nan 0.000 0.213 174 P C 0.568 177.892 177.300 0.041 0.000 1.176 174 P CA 1.882 65.008 63.100 0.043 0.000 0.919 174 P CB 0.034 31.755 31.700 0.035 0.000 0.791 175 G N -3.163 105.663 108.800 0.043 0.000 3.400 175 G HA2 0.271 4.222 3.960 -0.015 0.000 0.167 175 G HA3 0.271 4.222 3.960 -0.015 0.000 0.167 175 G C -0.711 174.213 174.900 0.041 0.000 1.196 175 G CA -0.189 44.933 45.100 0.037 0.000 1.174 175 G HN 0.167 nan 8.290 nan 0.000 0.681 176 E N 0.000 120.216 120.200 0.027 0.000 2.725 176 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 176 E CA 0.000 56.413 56.400 0.022 0.000 0.976 176 E CB 0.000 29.704 29.700 0.007 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440